LAMMPS (8 Feb 2023)
# multiple W conformations with NWChem

# configs that don't currently work well
# w.bcc_222 w.fcc_001

variable        datafile index w.bcc w.diamond w.sc_001
variable        p equal extract_setting(world_size)

mdi             connect

label           loop

  units		  metal
  atom_style	  atomic
  atom_modify     map yes
  comm_modify     cutoff 2.0

  log             log.series.${datafile}.$p
  log             log.series.w.bcc.$p
  log             log.series.w.bcc.1
